CID 6481522

2-(2-pyridylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole

Structural Information

Molecular Formula
C17H17N3O4S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC3=CC=CC=N3
InChI
InChI=1S/C17H17N3O4S/c1-21-13-8-11(9-14(22-2)15(13)23-3)16-19-20-17(24-16)25-10-12-6-4-5-7-18-12/h4-9H,10H2,1-3H3
InChIKey
RGYPTPGRUIPHAM-UHFFFAOYSA-N
Compound name
2-(pyridin-2-ylmethylsulfanyl)-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.09396 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.10124 181.6
[M+Na]+ 382.08318 192.1
[M-H]- 358.08668 189.4
[M+NH4]+ 377.12778 191.6
[M+K]+ 398.05712 188.9
[M+H-H2O]+ 342.09122 172.0
[M+HCOO]- 404.09216 198.4
[M+CH3COO]- 418.10781 211.3
[M+Na-2H]- 380.06863 182.5
[M]+ 359.09341 191.2
[M]- 359.09451 191.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.